General Information of the Compound
| Compound ID |
CP0421812
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| Compound Name |
(2S)-N-[(1R)-1-{4-[(2,4-dimethoxyphenyl)methyl]-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C36H39N7O3
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| Molecular Weight |
617.754
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| Canonical SMILES |
COc1ccc(Cn2c(CCc3c[nH]c4ccccc34)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2)c(OC)c1
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| InChI |
InChI=1S/C36H39N7O3/c1-45-26-15-13-24(33(19-26)46-2)22-43-34(16-14-23-20-38-29-10-5-3-8-27(23)29)41-42-35(43)32(40-36(44)31-12-7-17-37-31)18-25-21-39-30-11-6-4-9-28(25)30/h3-6,8-11,13,15,19-21,31-32,37-39H,7,12,14,16-18,22H2,1-2H3,(H,40,44)/t31-,32+/m0/s1
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| InChIKey |
DGVAOEBNVHXSQV-AJQTZOPKSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound